3-(4-butylphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase编号: 206352
• 分子式: C26H29NO3
• 平均质量: 403.51336
• 单一同位素质量: 403.21474379
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C26H29NO3/c1-3-4-7-18-10-12-20(13-11-18)27-15-19-14-23-21-8-5-6-9-22(21)26(28)30-25(23)17(2)24(19)29-16-27/h10-14H,3-9,15-16H2,1-2H3
• InChIKey: UKBQHAFAVYKAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-butylphenyl)-12-methyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC传统名: 3-(4-butylphenyl)-12-methyl-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

登记号

• PubChem SID: 164262262
• PubChem CID: 1807509

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.8776865
• LogD (pH = 7.4): 6.8776865
• Log P: 6.8776865
• 摩尔折射率: 119.8178 cm^3
• 极化性: 45.75217 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds